0US
概要
| 表記: | N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide |
| 組成式: | C30 H39 N5 O4 S |
| 電荷: | 0 |
| 化学式量: | 565.727 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide |
| OpenEye OEToolkits | 1.7.6 | N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC/C=C)c1cccc(c1)C(=O)Nc2nc4cc(ccc4n2C3CCC(CO)CC3)CN5CCCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+ |
| InChIKey | InChI | 1.03 | LWJAHJMKAARBCO-WZJNIGMMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24 |
| SMILES | CACTVS | 3.370 | OC[CH]1CC[CH](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=CCNS(=O)(=O)c1cccc(c1)C(=O)Nc2nc3cc(ccc3n2C4CCC(CC4)CO)CN5CCCCC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=CCNS(=O)(=O)c1cccc(c1)C(=O)Nc2nc3cc(ccc3n2C4CCC(CC4)CO)CN5CCCCC5 |
